In-Silico Structure Database (LMISSD)
Common Name
PS(20:1(11Z)/21:0)
Systematic Name
1-(11Z-eicosenoyl)-2-heneicosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010552
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
859.630237
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
GCGCASLSTSPPLO-ARQYALRPSA-N
InChi (Click to copy)
InChI=1S/C47H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,43-44H,3-17,19,21-42,48H2,1-2H3,(H,51,52)(H,53,54)/b20-18-/t43-,44+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
0
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
929.83
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.83
Molar Refractivity
242.62